(2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine

C17H22ClN3O — CID 118420610

IUPAC(2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccncc2)cc1Cl
InChIInChI=1S/C17H22ClN3O/c1-12(2)9-17(3,19)11-22-16-10-21-15(8-14(16)18)13-4-6-20-7-5-13/h4-8,10,12H,9,11,19H2,1-3H3/t17-/m0/s1
InChIKeyXLDLFPHAFSDCBW-KRWDZBQOSA-N
MW319.84 g/mol
LogP3.94
Rot. Bonds6

About (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420610) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
PubChem CID118420610
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name(2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccncc2)cc1Cl
InChIInChI=1S/C17H22ClN3O/c1-12(2)9-17(3,19)11-22-16-10-21-15(8-14(16)18)13-4-6-20-7-5-13/h4-8,10,12H,9,11,19H2,1-3H3/t17-/m0/s1
InChIKeyXLDLFPHAFSDCBW-KRWDZBQOSA-N
XLogP3.94
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine (CID 118420610) is (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2ccncc2)cc1Cl.
What is the InChIKey of (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is XLDLFPHAFSDCBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22ClN3O/c1-12(2)9-17(3,19)11-22-16-10-21-15(8-14(16)18)13-4-6-20-7-5-13/h4-8,10,12H,9,11,19H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 319.84 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chloro-6-pyridin-4-yl-3-pyridinyl)oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).